53299662
  -OEChem-04232411473D

 41 45  0     1  0  0  0  0  0999 V2000
   -1.7769    1.6580   -0.9037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2568   -0.4412   -0.6047 N   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1340   -1.4580   -0.3657 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2161   -2.3834   -0.1172 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4676   -2.6387   -0.1381 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2814   -1.1926   -0.0776 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4829    1.5738   -0.6247 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6808    0.9335   -0.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1918    1.0144   -0.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1568    1.5107    0.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4303    0.6818    1.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1255    1.0065    1.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0427   -1.0314   -0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8336   -0.4559   -0.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7661    1.0084   -0.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4245   -0.5910   -0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5327    0.8705   -0.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8521   -0.6987    0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6700   -1.3335    0.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9577    0.7443   -0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763    1.4885   -0.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0805   -1.4404    0.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2854    1.3623   -0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2659   -0.8049    0.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3698    0.6170    0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5920    1.4879   -1.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7882    0.4001   -0.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5154    2.0516   -0.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2343    2.6071    0.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1616    1.2637    1.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2605    1.2757    1.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7022   -0.3684    1.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7355    0.0999    2.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2750    1.7525    2.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0379   -1.4984   -0.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5787   -2.3949    0.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9399    2.5511   -0.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0267   -2.5031    0.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3868    2.4228   -0.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1821   -1.3435    0.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3580    1.0636    0.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 35  1  0  0  0  0
  4  5  2  0  0  0  0
  4 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 16  2  0  0  0  0
  7 15  1  0  0  0  0
  7 17  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 22  1  0  0  0  0
 19 36  1  0  0  0  0
 20 21  2  0  0  0  0
 20 23  1  0  0  0  0
 21 37  1  0  0  0  0
 22 24  2  0  0  0  0
 22 38  1  0  0  0  0
 23 25  2  0  0  0  0
 23 39  1  0  0  0  0
 24 25  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53299662

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.57
13 0.27
14 0.19
15 0.77
16 0.44
17 0.44
19 -0.14
2 -0.49
21 -0.14
22 -0.15
23 -0.15
24 -0.15
25 -0.15
3 -0.29
35 0.37
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.17
40 0.15
41 0.15
5 -0.06
6 -0.62
7 -0.66
8 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 6 acceptor
1 7 acceptor
1 7 donor
5 2 3 4 5 13 rings
5 8 9 10 11 12 rings
6 16 17 18 19 20 21 rings
6 18 20 22 23 24 25 rings
6 6 7 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
6

> <PUBCHEM_CONFORMER_ID>
032D49CE00000002

> <PUBCHEM_MMFF94_ENERGY>
142.4557

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.793

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18040713684781220768
10366900 7 17489579048445387937
10906281 52 18262534658031619398
11089746 13 17489580169395052264
11315181 36 18060415841416623649
11405975 8 18342737450965910176
12107183 9 17835238944177353514
12236239 1 18342174466315016704
12616971 3 17821451287413642572
12633257 1 18412266125009586796
12788726 201 17345759568556937849
13140716 1 18409452526267185865
13583140 156 15482382118808195551
14251764 18 18341613737250006135
14341114 176 18409450254778222932
14790565 3 18409168848584240692
14849402 71 18270961375488245984
15183329 4 18411981347809570022
15196674 1 18408600392408860374
15238133 3 17560808688489449104
15537594 2 17967813821548925610
15788980 27 17748544835939067172
1601671 61 18343865515826290140
17857418 61 18408316696796842636
17980427 23 18130791178791379541
1813 80 17095528374706873374
19141452 34 18409166618879074606
19489759 90 17060337409737759305
21033648 29 16916773107247642546
21130935 74 18341606028417427498
21236236 1 18413105095605773887
21267235 1 18335142037236296798
21421861 104 17969212340357796290
23402539 116 18411974784577270182
23522609 53 18190488046246796836
23559900 14 18270669973955377384
25147074 1 18264215870759432565
335352 9 18408600348952811693
34797466 226 16988287589949495636
350125 39 18409446994861407924
3545911 37 18412544305730492220
3633792 109 18268702819605938733
3680242 22 18187355499037994866
4073 2 18114465660549687474
4214541 1 18410571803450600142
5104073 3 18410569626350535650
542803 24 17775565325770578136
7226269 152 17845937334055225233

> <PUBCHEM_SHAPE_MULTIPOLES>
478.73
14.44
2.1
0.98
9.6
0.84
-0.34
-1.2
-3.66
-0.95
0.12
-1.04
-0.28
-1.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
1085.63

> <PUBCHEM_SHAPE_VOLUME>
247.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$